flupyrsulfuron_CONF5_gas

Title:	flupyrsulfuron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426370
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF5_gas
S	-1.952243	1.284100	0.202923
F	1.496001	-2.369594	0.141681
F	0.727609	-4.154129	-0.792110
F	1.123150	-2.398273	-1.976562
O	-1.959511	2.040492	-1.028514
O	-2.890867	1.527982	1.266244
O	-4.609639	0.525081	-0.720440
O	-5.469511	-1.169165	0.474710
O	-0.590758	0.041904	2.560544
O	5.899711	0.821546	0.823511
O	2.757962	2.725419	-2.017075
N	-0.832362	-1.024784	-0.383248
N	-0.396558	1.435722	0.760447
N	1.477272	0.639258	1.884700
N	3.685010	0.731280	1.357701
N	2.095045	1.709672	-0.084154
C	-2.010335	-0.489192	-0.190516
C	-3.195397	-1.221604	-0.198656
C	-0.737617	-2.329607	-0.561863
C	-3.080238	-2.594968	-0.344223
C	-1.833792	-3.171645	-0.528617
C	-4.557811	-0.626128	-0.080490
C	0.668179	-2.820870	-0.797451
C	0.093553	0.657662	1.788016
C	2.452017	1.049343	1.005510
C	4.645267	1.110444	0.528132
C	3.068298	2.076315	-0.911104
C	4.401098	1.802066	-0.653275
C	-5.783229	1.316454	-0.566091
C	6.165470	0.101468	2.016866
C	1.390045	2.994678	-2.292889
H	-3.970992	-3.208281	-0.315725
H	-1.733611	-4.240953	-0.641169
H	1.820352	0.098662	2.664581
H	5.192531	2.101082	-1.322895
H	-5.598417	2.227280	-1.126648
H	-6.659642	0.805997	-0.964067
H	-5.950440	1.559310	0.482504
H	7.244419	-0.023973	2.048753
H	5.685094	-0.877283	2.013688
H	5.836266	0.647421	2.901292
H	1.380959	3.519778	-3.243863
H	0.802409	2.080288	-2.383632
H	0.937928	3.630450	-1.530567
H	0.297919	1.763356	0.077354

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.817342
S1	N13	1.659511
S1	O5	1.445205
S1	O6	1.439147
F2	C23	1.330755
F3	C23	1.334594
F4	C23	1.332625
O7	C29	1.423871
O7	C22	1.318144
O8	C22	1.197636
O9	C24	1.201765
O10	C30	1.418886
O10	C26	1.320735
O11	C31	1.421186
O11	C27	1.319400
N12	C19	1.320395
N12	C17	1.308291
N13	C24	1.378943
N13	H45	1.027744
N14	C24	1.387215
N14	C25	1.375235
N14	H34	1.009040
N15	C26	1.324403
N15	C25	1.321164
N16	C27	1.328719
N16	C25	1.323190
C17	C18	1.393150
C18	C22	1.491552
C18	C20	1.385850
C19	C23	1.507681
C19	C21	1.382654
C20	C21	1.385707
C20	H32	1.081854
C21	H33	1.079872
C26	C28	1.390569
C27	C28	1.384935
C28	H35	1.078966
C29	H37	1.089519
C29	H38	1.089261
C29	H36	1.085350
C30	H40	1.090287
C30	H41	1.090252
C30	H39	1.086684
C31	H44	1.090757
C31	H43	1.090715
C31	H42	1.086354

Total SCF energy

	Value	Units
Total Energy	-2078.32237647	Eh
Nuclear Repulsion	3644.25869402	Eh
Electronic Energy	-5722.58107049	Eh
One Electron Energy	-10107.13604737	Eh
Two Electron Energy	4384.55497688	Eh
Potential Energy	-4149.61017466	Eh
Kinetic Energy	2071.28779819	Eh
Virial Ratio	2.00339623
Dispersion correction	-0.025797898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.81821	-0.81060	1.00760
y	17.59866	-18.08457	-0.48590
z	1.09667	-1.98646	-0.88979
μ [Debye]			3.63317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32237647	Eh
Final Single Point Energy	-2078.34817437
Nuclear Repulsion	3644.25869402	Eh
Dispersion correction	-0.025797898	Eh

Report data

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